(1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase ID: 784936
• Molecular Formular: C16H29N5O2
• Molecular Mass: 323.43376
• Monoisotopic Mass: 323.23212519
• SMILES: n1c(N2CC(CO)(CCC2)CCOC)cc(nc1N)NC(C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1cc(NC(C)C)nc(n1)N
• InChI: InChI=1S/C16H29N5O2/c1-12(2)18-13-9-14(20-15(17)19-13)21-7-4-5-16(10-21,11-22)6-8-23-3/h9,12,22H,4-8,10-11H2,1-3H3,(H3,17,18,19,20)
• InChIKey: VFUIHRANRMGDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: {1-[2-amino-6-(isopropylamino)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[2-amino-6-(isopropylamino)-4-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062082
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.02124211
• LogD (pH = 7.4): 1.2639836
• Log P: 1.4063008
• Molar Refractivity: 95.8528 cm^3
• Polarizability: 34.65005 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.36
• LOG S: -3.57
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7